CID 15847293

80062-31-3

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₅

SMILES

CNC1=C(C=CC(=C1)OCC(CO)O)[N+](=O)[O-]

InChI

InChI=1S/C10H14N2O5/c1-11-9-4-8(17-6-7(14)5-13)2-3-10(9)12(15)16/h2-4,7,11,13-14H,5-6H2,1H3

InChIKey

CDRHDQOGKXFJSA-UHFFFAOYSA-N

Compound name

3-[3-(methylamino)-4-nitrophenoxy]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1542
Patents: 242.09027 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.097546	149.3
[M+Na]+	265.079488	154.4
[M-H]-	241.082994	150.3
[M+NH4]+	260.124093	164.2
[M+K]+	281.053428	148.8
[M+H-H2O]+	225.087530	147.4
[M+HCOO]-	287.088471	172.3
[M+CH3COO]-	301.104121	184.4
[M+Na-2H]-	263.064936	155.0
[M]+	242.08972142	148.2
[M]-	242.09081858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe